4-tert-butylmorpholin-4-ium;2-[(5-phenylpyridine-3-carbonyl)amino]benzoate

C27H31N3O4 — CID 142764670

IUPAC4-tert-butylmorpholin-4-ium;2-[(5-phenylpyridine-3-carbonyl)amino]benzoate
SMILESCC(C)(C)[NH+]1CCOCC1.O=C(Nc1ccccc1C(=O)[O-])c1cncc(-c2ccccc2)c1
InChIInChI=1S/C19H14N2O3.C8H17NO/c22-18(21-17-9-5-4-8-16(17)19(23)24)15-10-14(11-20-12-15)13-6-2-1-3-7-13;1-8(2,3)9-4-6-10-7-5-9/h1-12H,(H,21,22)(H,23,24);4-7H2,1-3H3
InChIKeyCICQFEJXANVIAJ-UHFFFAOYSA-N
MW461.56 g/mol
LogP2.06
Rot. Bonds4

About 4-tert-butylmorpholin-4-ium;2-[(5-phenylpyridine-3-carbonyl)amino]benzoate

4-tert-butylmorpholin-4-ium;2-[(5-phenylpyridine-3-carbonyl)amino]benzoate (PubChem CID 142764670) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is 4-tert-butylmorpholin-4-ium;2-[(5-phenylpyridine-3-carbonyl)amino]benzoate.

Molecular Properties

Compound Name4-tert-butylmorpholin-4-ium;2-[(5-phenylpyridine-3-carbonyl)amino]benzoate
PubChem CID142764670
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Name4-tert-butylmorpholin-4-ium;2-[(5-phenylpyridine-3-carbonyl)amino]benzoate
SMILESCC(C)(C)[NH+]1CCOCC1.O=C(Nc1ccccc1C(=O)[O-])c1cncc(-c2ccccc2)c1
InChIInChI=1S/C19H14N2O3.C8H17NO/c22-18(21-17-9-5-4-8-16(17)19(23)24)15-10-14(11-20-12-15)13-6-2-1-3-7-13;1-8(2,3)9-4-6-10-7-5-9/h1-12H,(H,21,22)(H,23,24);4-7H2,1-3H3
InChIKeyCICQFEJXANVIAJ-UHFFFAOYSA-N
XLogP2.06
TPSA95.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

sodium 4-(furan-3-yl)-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate
CID 58508541
N-(2-bromophenyl)-5-phenylpyridine-3-carboxamide
CID 99705381
N,5-diphenylpyridine-3-carboxamide
CID 110683714
zinc bis(2-benzamidobenzoate)
CID 67586546
2-[[3-[(2-carboxylatophenyl)carbamoyl]-5-(2,2-dimethylpropanoylamino)benzoyl]amino]benzoate
CID 2305962
N-[2-(difluoromethoxy)phenyl]-5-phenylpyridine-3-carboxamide
CID 174627976
4-(oxolan-2-yl)-2-[(5-phenylpyridine-3-carbonyl)amino]benzoic acid
CID 58508839
4-[3-(dimethylamino)phenyl]-2-[(5-phenylpyridine-3-carbonyl)amino]benzoic acid
CID 66990541
2-[[3-(2,2-dimethylpropanoylamino)benzoyl]amino]benzoate
CID 4200241
tert-butyl 4-(2-fluorophenyl)-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate
CID 58508706
N-(1,5-dimethyl-2-oxo-3-pyridinyl)-5-phenylpyridine-3-carboxamide
CID 154801805
sodium;hydride;4-phenyl-2-[(5-pyridin-4-ylpyridine-3-carbonyl)amino]benzoic acid
CID 173036826

Frequently Asked Questions

What is the IUPAC name of 4-tert-butylmorpholin-4-ium;2-[(5-phenylpyridine-3-carbonyl)amino]benzoate?
The IUPAC name of 4-tert-butylmorpholin-4-ium;2-[(5-phenylpyridine-3-carbonyl)amino]benzoate (CID 142764670) is 4-tert-butylmorpholin-4-ium;2-[(5-phenylpyridine-3-carbonyl)amino]benzoate.
What is the SMILES notation for 4-tert-butylmorpholin-4-ium;2-[(5-phenylpyridine-3-carbonyl)amino]benzoate?
The canonical SMILES for 4-tert-butylmorpholin-4-ium;2-[(5-phenylpyridine-3-carbonyl)amino]benzoate is CC(C)(C)[NH+]1CCOCC1.O=C(Nc1ccccc1C(=O)[O-])c1cncc(-c2ccccc2)c1.
What is the InChIKey of 4-tert-butylmorpholin-4-ium;2-[(5-phenylpyridine-3-carbonyl)amino]benzoate?
The InChIKey is CICQFEJXANVIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O3.C8H17NO/c22-18(21-17-9-5-4-8-16(17)19(23)24)15-10-14(11-20-12-15)13-6-2-1-3-7-13;1-8(2,3)9-4-6-10-7-5-9/h1-12H,(H,21,22)(H,23,24);4-7H2,1-3H3.
What are the key properties of 4-tert-butylmorpholin-4-ium;2-[(5-phenylpyridine-3-carbonyl)amino]benzoate?
4-tert-butylmorpholin-4-ium;2-[(5-phenylpyridine-3-carbonyl)amino]benzoate has a molecular weight of 461.56 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylmorpholin-4-ium;2-[(5-phenylpyridine-3-carbonyl)amino]benzoate is sourced from PubChem (CID 142764670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).